CID 85231

1-benzyl-3-carboxypyridinium

Structural Information

Molecular Formula
C13H12NO2
SMILES
C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C13H11NO2/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2/p+1
InChIKey
AVWFAACIXBQMBF-UHFFFAOYSA-O
Compound name
1-benzylpyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

230
Patents

214.0868 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.09408 148.3
[M+Na]+ 237.07602 155.5
[M-H]- 213.07952 152.7
[M+NH4]+ 232.12062 164.2
[M+K]+ 253.04996 146.3
[M+H-H2O]+ 197.08406 143.3
[M+HCOO]- 259.08500 169.4
[M+CH3COO]- 273.10065 177.4
[M+Na-2H]- 235.06147 156.7
[M]+ 214.08625 146.3
[M]- 214.08735 146.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe